ethyl 3-(benzylamino)-2-methylbenzoate

C17H19NO2 — CID 5127212

IUPACethyl 3-(benzylamino)-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NCc2ccccc2)c1C
InChIInChI=1S/C17H19NO2/c1-3-20-17(19)15-10-7-11-16(13(15)2)18-12-14-8-5-4-6-9-14/h4-11,18H,3,12H2,1-2H3
InChIKeyWUWMLFFAWIFXJF-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.78
Rot. Bonds5

About ethyl 3-(benzylamino)-2-methylbenzoate

ethyl 3-(benzylamino)-2-methylbenzoate (PubChem CID 5127212) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-2-methylbenzoate
PubChem CID5127212
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Nameethyl 3-(benzylamino)-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NCc2ccccc2)c1C
InChIInChI=1S/C17H19NO2/c1-3-20-17(19)15-10-7-11-16(13(15)2)18-12-14-8-5-4-6-9-14/h4-11,18H,3,12H2,1-2H3
InChIKeyWUWMLFFAWIFXJF-UHFFFAOYSA-N
XLogP3.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-2-methylbenzoate?
The IUPAC name of ethyl 3-(benzylamino)-2-methylbenzoate (CID 5127212) is ethyl 3-(benzylamino)-2-methylbenzoate.
What is the SMILES notation for ethyl 3-(benzylamino)-2-methylbenzoate?
The canonical SMILES for ethyl 3-(benzylamino)-2-methylbenzoate is CCOC(=O)c1cccc(NCc2ccccc2)c1C.
What is the InChIKey of ethyl 3-(benzylamino)-2-methylbenzoate?
The InChIKey is WUWMLFFAWIFXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-3-20-17(19)15-10-7-11-16(13(15)2)18-12-14-8-5-4-6-9-14/h4-11,18H,3,12H2,1-2H3.
What are the key properties of ethyl 3-(benzylamino)-2-methylbenzoate?
ethyl 3-(benzylamino)-2-methylbenzoate has a molecular weight of 269.34 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-2-methylbenzoate is sourced from PubChem (CID 5127212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).